3-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide

• ChemBase编号: 465919
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)CCC(=O)N
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)CCC(=O)N
• InChI: InChI=1S/C16H20N4O2/c1-22-12-4-2-3-11(9-12)16-18-13-5-7-20(8-6-15(17)21)10-14(13)19-16/h2-4,9H,5-8,10H2,1H3,(H2,17,21)(H,18,19)
• InChIKey: OZROOFCCVDUKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide
• IUPAC传统名: 3-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide
• 别名: 3-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.1925125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1184988
• LogD (pH = 7.4): -0.28461522
• Log P: 0.38398504
• 摩尔折射率: 94.5018 cm^3
• 极化性: 32.896393 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -2.98
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 5